|
Gypsum |
 |
Schofield P F, Knight K S, Stretton I C |
 |
American Mineralogist 81 (1996) 847-851 |
|
Thermal expansion of gypsum investigated by neutron powder diffraction |
|
T = 4.2 K |
|
_database_code_amcsd 0001807 |
|
5.6740 15.1049 6.4909 90 118.513 90 *I2/a |
|
.25 0 .25 |
|
atom x y z Biso |
|
Ca .5 .07996 .25 .098 |
|
S 0 .07667 .75 .104 |
|
O1 .96413 .13282 .55028 .297 |
|
O2 .75763 .02194 .66427 .280 |
|
Ow .38342 .17240 .46179 .318 |
|
D1 .25369 .16662 .50769 1.428 |
|
D2 .40549 .24481 .49322 1.288 |
|
|
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|
| |
|
Gypsum |
|
Schofield P F, Knight K S, Stretton I C |
|
American Mineralogist 81 (1996) 847-851 |
|
Thermal expansion of gypsum investigated by neutron powder diffraction |
|
T = 150 K |
|
_database_code_amcsd 0001808 |
|
5.6742 15.1236 6.5018 90 118.495 90 *I2/a |
|
.25 0 .25 |
|
atom x y z Biso |
|
Ca .5 .07984 .25 .207 |
|
S 0 .07695 .75 .237 |
|
O1 .96371 .13292 .55070 .602 |
|
O2 .75753 .02170 .66443 .518 |
|
Ow .38222 .18229 .46024 .795 |
|
D1 .25341 .16210 .50655 1.911 |
|
D2 .40493 .24446 .49252 1.728 |
|
|
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|
| |
|
Gypsum |
|
Schofield P F, Knight K S, Stretton I C |
|
American Mineralogist 81 (1996) 847-851 |
|
Thermal expansion of gypsum investigated by neutron powder diffraction |
|
T = 320 K |
|
_database_code_amcsd 0001809 |
|
5.6769 15.2074 6.5277 90 118.494 90 *I2/a |
|
.25 0 .25 |
|
atom x y z Biso |
|
Ca .5 .07864 .25 .570 |
|
S 0 .07872 .75 .504 |
|
O1 .96164 .13263 .55120 1.177 |
|
O2 .75714 .02154 .66527 .970 |
|
Ow .37837 .18255 .46544 1.749 |
|
D1 .25043 .16150 .50086 3.520 |
|
D2 .40225 .24347 .49003 3.074 |
|
|
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|
| |
|
Linarite |
|
Schofield P F, Wilson C C, Knight K S, Kirk C A |
| |
The Canadian Mineralogist 47 (2009) 649-662 |
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Proton location and hydrogen bonding in the hydrous lead copper |
|
sulfates linarite, PbCu(SO4)(OH)2, and caledonite, Pb5Cu2(SO4)3CO3(OH)6 |
|
Locality: Leadhills, Lanarkshire, Scotland |
|
_database_code_amcsd 0006293 |
|
9.682 5.646 4.683 90 102.66 90 P2_1/m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .3420 .25 .0123 .014 .0220 .021 0 .007 0 |
|
Cu 0 0 0 .014 .0092 .009 .0016 .004 -.0005 |
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S .6687 .25 .556 .007 .008 .011 0 .001 0 |
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O1 .5254 .25 .590 .012 .022 .024 0 .006 0 |
|
O2 .6624 .25 .234 .024 .038 .013 0 .006 0 |
|
O3 .2527 .5372 .3107 .015 .0145 .023 -.0004 .004 -.0024 |
|
O4 .9662 .25 .2526 .012 .0107 .009 0 .003 0 |
|
O5 .0959 .25 .8265 .010 .0118 .010 0 .003 0 |
|
H5 .0555 .25 .605 .021 .024 .018 0 .004 0 |
|
H4 .8682 .25 .256 .021 .029 .036 0 .014 0 |
|
|
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|
| |
|
Caledonite |
|
Schofield P F, Wilson C C, Knight K S, Kirk C A |
| |
The Canadian Mineralogist 47 (2009) 649-662 |
|
Proton location and hydrogen bonding in the hydrous lead copper |
|
sulfates linarite, PbCu(SO4)(OH)2, and caledonite, Pb5Cu2(SO4)3CO3(OH)6 |
|
Locality: Leadhills, Lanarkshire, Scotland |
|
_database_code_amcsd 0006294 |
|
20.085 7.141 6.563 90 90 90 Pmn2_1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 .5 .0933 .5 .009 .016 .012 0 0 -.001 |
|
Pb2 .3995 .4147 .0401 .0113 .0107 .0104 .0023 -.001 -.001 |
|
Pb3 .3387 .8873 .0698 .0114 .0071 .012 -.0007 .001 .002 |
|
Cu .2510 .4920 .3007 .0081 .007 .0038 -.0008 .0014 -.0010 |
|
S1 .3370 .1236 .551 .006 .008 .007 .002 .001 -.001 |
|
S2 .5 .560 .542 .010 .004 .007 0 0 -.004 |
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O1 .1634 .3702 .3360 .008 .013 .008 -.006 .003 .001 |
|
O2 .3386 .6065 .2651 .007 .006 .007 -.001 .001 -.001 |
|
O3 .2732 .3618 .0467 .006 .008 .002 -.0012 -.001 .001 |
|
O4 .4409 .6796 .5381 .015 .019 .019 .007 -.002 -.007 |
|
O5 .5 .435 .7230 .033 .019 .010 0 0 .008 |
|
O6 .5 .432 .3589 .012 .014 .016 0 0 -.006 |
|
O7 .2871 .2732 .5665 .018 .013 .015 .007 .003 -.001 |
|
O8 .3037 .9475 .5028 .027 .014 .050 -.009 .0100 -.010 |
|
O9 .3752 .1093 .7361 .025 .039 .016 .010 -.003 .007 |
|
O10 .3833 .1691 .3791 .015 .027 .017 .003 .005 .004 |
|
O11 .4459 .7555 .0529 .006 .014 .026 -.002 -.004 -.001 |
|
O12 .5 .013 .143 .032 .015 .026 0 0 -.008 |
|
C .5 .8428 .0815 .007 .012 .007 0 0 -.002 |
|
H1 .1365 0341 .222 .051 .041 .043 -.012 -.031 .002 |
|
H2 .3666 .630 .385 .038 .036 .025 -.004 .000 -.009 |
|
H3 .2512 .245 .038 .039 .016 .037 -.004 -.007 .001 |
|
|
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|
| |
|
Cuproscheelite |
| |
Redfern S A T, Bell A M T, Henderson M B, Schofield P F |
| |
European Journal of Mineralogy 7 (1995) 1019-1028 |
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Rietveld study of the structural phase transition in the |
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sanmartinite (ZnWO4)- cuproscheelite (CuWO4) solid solution |
|
Sample: Cu.7Zn.3WO4 |
|
_database_code_amcsd 0006598 |
|
4.699 5.817 4.887 91.33 92.08 83.90 P-1 |
|
atom x y z occ Biso |
|
CuM .5002 .6694 .2444 .7 1.22 |
|
ZnM .5002 .6694 .2444 .3 1.22 |
|
W .0157 .1758 .2539 .43 |
|
O1 .250 .349 .418 .2 |
|
O2 .211 .878 .436 .2 |
|
O3 .737 .378 .094 .2 |
|
O4 .783 .908 .050 .2 |
|
|
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|
| |
|
Sanmartinite |
|
Redfern S A T, Bell A M T, Henderson M B, Schofield P F |
| |
European Journal of Mineralogy 7 (1995) 1019-1028 |
|
Rietveld study of the structural phase transition in the |
|
sanmartinite (ZnWO4)- cuproscheelite (CuWO4) solid solution |
|
Sample: x=0.55 |
|
_database_code_amcsd 0006599 |
|
4.689 5.77 4.899 90.84 91.52 85.87 P-1 |
|
atom x y z occ Biso |
|
CuM .5043 .6816 .2445 .45 .92 |
|
ZnM .5043 .6816 .2445 .55 .92 |
|
W .0090 .1783 .2525 .42 |
|
O1 .249 .339 .409 .2 |
|
O2 .195 .880 .440 .2 |
|
O3 .741 .371 .096 .2 |
|
O4 .784 .893 .059 .2 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Sanmartinite |
|
Redfern S A T, Bell A M T, Henderson M B, Schofield P F |
| |
European Journal of Mineralogy 7 (1995) 1019-1028 |
|
Rietveld study of the structural phase transition in the |
|
sanmartinite (ZnWO4)- cuproscheelite (CuWO4) solid solution |
|
Sample: x=0.85 |
|
_database_code_amcsd 0006600 |
|
4.687 5.726 4.920 90 90.85 90 P2/c |
|
atom x y z occ Biso |
|
CuM .5 .6858 .25 .15 .77 |
|
ZnM .5 .6858 .25 .85 .77 |
|
W 0 .1821 .25 .52 |
|
O1 .214 .1100 .933 .2 |
|
O2 .257 .3615 .404 .2 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Gypsum |
|
Knight K S, Stretton I C, Schofield P F |
| |
Physics and Chemistry of Minerals 26 (1999) 477-483 |
|
Temperature evolution between 50 K and 320 K of the |
|
thermal expansion tensor of gypsum derived from neutron powder |
|
diffraction data |
|
Sample: T = 320 K |
|
_database_code_amcsd 0008228 |
|
5.6769 15.2074 6.5277 90 118.494 90 *I2/a |
|
.25 0 .25 |
|
atom x y z |
|
Ca .5 .0786 .25 |
|
S 0 .0787 .75 |
|
O1 -.0384 .1326 .5512 |
|
O2 .2429 .0215 .8347 |
|
Ow .3784 .1825 .4554 |
|
D1 .2504 .1615 .5009 |
|
D2 .4022 .2435 .4900 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 4.2 K |
|
_database_code_amcsd 0008880 |
|
5.79903 15.1254 6.18398 90 116.429 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0038 |
|
P -.0094 .3227 .7285 .0002 |
|
OD1 -.0097 .3679 -.0351 .0040 |
|
O2 .2556 .2819 .8215 .0025 |
|
O3 -.0650 .3933 .5415 .0034 |
|
O4 .7791 .2532 .6355 .0012 |
|
OD2O1 .3676 .4258 .4861 .0040 |
|
OD2O2 .5257 .4464 .0135 .0077 |
|
D1 -.0979 .3303 .0346 .0169 |
|
D2 .3844 .4894 .4920 .0139 |
|
D3 .2050 .4122 .4862 .0159 |
|
D4 .5117 .5107 .0160 .0222 |
|
D5 .5007 .4332 .8546 .0248 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 10 K |
|
_database_code_amcsd 0008881 |
|
5.7990 15.1255 6.1839 90 116.428 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0036 |
|
P -.0100 .3227 .7280 .0004 |
|
OD1 -.0098 .3680 -.0356 .0037 |
|
O2 .2553 .2819 .8209 .0026 |
|
O3 -.0647 .3933 .5408 .0037 |
|
O4 .7794 .2531 .6349 .0014 |
|
OD2O1 .3672 .4258 .4858 .0035 |
|
OD2O2 .5252 .4463 .0131 .0085 |
|
D1 -.0981 .3301 .0338 .0170 |
|
D2 .3842 .4895 .4916 .0138 |
|
D3 .2055 .4120 .4859 .0157 |
|
D4 .5116 .5107 .0156 .0222 |
|
D5 .5010 .4330 .8543 .0254 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Note: Obvious typo in the x-coordinate of D2 corrected |
|
Sample: T = 20 K |
|
_database_code_amcsd 0008882 |
|
5.7991 15.1251 6.1840 90 116.429 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3275 .25 .0041 |
|
P -.0091 .3226 .7282 .0004 |
|
OD1 -.0094 .3680 -.0353 .0036 |
|
O2 .2560 .2819 .8213 .0024 |
|
O3 -.0639 .3933 .5415 .0036 |
|
O4 .7797 .2531 .6352 .0015 |
|
OD2O1 .3680 .4258 .4859 .0033 |
|
OD2O2 .5264 .4464 .0133 .0085 |
|
D1 -.0968 .3303 .0348 .0171 |
|
D2 .3850 .4894 .4916 .0145 |
|
D3 .2062 .4120 .4860 .0154 |
|
D4 .5125 .5106 .0160 .0230 |
|
D5 .5003 .4332 .8541 .0256 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 30 K |
|
_database_code_amcsd 0008883 |
|
5.7990 15.1255 6.1839 90 116.427 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3273 .25 .0034 |
|
P -.0092 .3228 .7281 .0002 |
|
OD1 -.0096 .3678 -.0355 .0046 |
|
O2 .2561 .2819 .8210 .0030 |
|
O3 -.0644 .3933 .5411 .0037 |
|
O4 .7794 .2537 .6352 .0014 |
|
OD2O1 .3677 .4258 .4861 .0040 |
|
OD2O2 .5252 .4465 .0134 .0084 |
|
D1 -.0983 .3298 .0338 .0173 |
|
D2 .3848 .4894 .4919 .0141 |
|
D3 .2058 .4119 .4853 .0157 |
|
D4 .5118 .5108 .0160 .0232 |
|
D5 .5011 .4328 .8543 .0249 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 40 K |
|
_database_code_amcsd 0008884 |
|
5.7991 15.1253 6.1842 90 116.428 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3273 .25 .0039 |
|
P -.0095 .3226 .7288 .0005 |
|
OD1 -.0097 .3680 -.0352 .0038 |
|
O2 .2556 .2817 .8216 .0027 |
|
O3 -.0640 .3933 .5419 .0035 |
|
O4 .7796 .2532 .6357 .0017 |
|
OD2O1 .3673 .4258 .4861 .0039 |
|
OD2O2 .5255 .4464 .0135 .0085 |
|
D1 -.0973 .3302 .0349 .0170 |
|
D2 .3847 .4894 .4920 .0143 |
|
D3 .2057 .4120 .4860 .0161 |
|
D4 .5124 .5107 .0166 .0228 |
|
D5 .5013 .4331 .8552 .0249 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 50 K |
|
_database_code_amcsd 0008885 |
|
5.7992 15.1256 6.1844 90 116.426 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3273 .25 .0040 |
|
P -.0095 .3228 .7280 .0005 |
|
OD1 -.0093 .3680 -.0356 .0038 |
|
O2 .2556 .2819 .8213 .0027 |
|
O3 -.0642 .3934 .5413 .0036 |
|
O4 .7791 .2532 .6352 .0015 |
|
OD2O1 .3675 .4258 .4857 .0043 |
|
OD2O2 .5255 .4464 .0133 .0089 |
|
D1 -.0979 .3302 .0342 .0176 |
|
D2 .3840 .4893 .4917 .0143 |
|
D3 .2061 .4121 .4860 .0158 |
|
D4 .5122 .5108 .0162 .0230 |
|
D5 .5007 .4330 .8548 .0258 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 60 K |
|
_database_code_amcsd 0008886 |
|
5.7994 15.1250 6.1850 90 116.426 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3275 .25 .0047 |
|
P -.0085 .3227 .7288 .0003 |
|
OD1 -.0088 .3681 -.0348 .0038 |
|
O2 .2559 .2817 .8222 .0029 |
|
O3 -.0633 .3933 .5420 .0040 |
|
O4 .7802 .2530 .6359 .0016 |
|
OD2O1 .3678 .4256 .4860 .0040 |
|
OD2O2 .5264 .4465 .0140 .0094 |
|
D1 -.0967 .3303 .0349 .0177 |
|
D2 .3853 .4892 .4917 .0146 |
|
D3 .2065 .4120 .4862 .0163 |
|
D4 .5127 .5108 .0168 .0231 |
|
D5 .5013 .4331 .8550 .0255 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 70 K |
|
_database_code_amcsd 0008887 |
|
5.7997 15.1257 6.1857 90 116.425 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3273 .25 .0043 |
|
P -.0088 .3227 .7283 .0007 |
|
OD1 -.0096 .3680 -.0357 .0042 |
|
O2 .2558 .2817 .8212 .0029 |
|
O3 -.0636 .3933 .5411 .0041 |
|
O4 .7797 .2530 .6350 .0018 |
|
OD2O1 .3671 .4258 .4855 .0044 |
|
OD2O2 .5252 .4464 .01287 .0094 |
|
D1 -.0971 .3302 .0342 .0177 |
|
D2 .3849 .4894 .4913 .0147 |
|
D3 .2064 .4119 .4855 .0168 |
|
D4 .5121 .5109 .0161 .0231 |
|
D5 .5009 .4329 .8539 .0268 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 80 K |
|
_database_code_amcsd 0008888 |
|
5.8000 15.1256 6.1866 90 116.422 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0044 |
|
P -.0089 .3227 .7285 .0005 |
|
OD1 -.0098 .3678 -.0355 .0045 |
|
O2 .2556 .2819 .8214 .0033 |
|
O3 -.0637 .3934 .5412 .0045 |
|
O4 .7799 .2531 .6358 .0018 |
|
OD2O1 .3674 .4258 .4861 .0046 |
|
OD2O2 .5256 .4463 .0132 .0105 |
|
D1 -.0974 .3301 .0343 .0175 |
|
D2 .3843 .4891 .4915 .0147 |
|
D3 .2061 .4118 .4856 .0167 |
|
D4 .5117 .5109 .0156 .0252 |
|
D5 .5007 .4332 .8549 .0272 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 90 K |
|
_database_code_amcsd 0008889 |
|
5.8003 15.1259 6.1873 90 116.422 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0047 |
|
P -.0101 .3227 .7272 .0004 |
|
OD1 -.0103 .3679 -.0364 .0051 |
|
O2 .2556 .2819 .8210 .0033 |
|
O3 -.0643 .3934 .5407 .0046 |
|
O4 .7787 .2530 .6348 .0021 |
|
OD2O1 .3666 .4256 .4852 .0050 |
|
OD2O2 .5255 .4463 .0131 .0104 |
|
D1 -.0979 .3302 .0337 .0180 |
|
D2 .3841 .4893 .4912 .0154 |
|
D3 .2054 .4122 .4850 .0172 |
|
D4 .5107 .5107 .0156 .0246 |
|
D5 .5003 .4328 .8540 .0280 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 100 K |
|
_database_code_amcsd 0008890 |
|
5.8007 15.1267 6.1887 90 116.419 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3276 .25 .0049 |
|
P -.0098 .3225 .7284 .0006 |
|
OD1 -.0098 .3679 -.0357 .0052 |
|
O2 .2554 .2819 .8214 .0035 |
|
O3 -.0636 .3933 .5413 .0045 |
|
O4 .7789 .2531 .6347 .0023 |
|
OD2O1 .3668 .4256 .4854 .0048 |
|
OD2O2 .5261 .4461 .0138 .0116 |
|
D1 -.0977 .3302 .0344 .0180 |
|
D2 .3845 .4894 .4912 .0153 |
|
D3 .2062 .4119 .4856 .0171 |
|
D4 .5125 .5104 .0168 .0247 |
|
D5 .5009 .4330 .8551 .0287 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 125 K |
|
_database_code_amcsd 0008891 |
|
5.8016 15.1284 6.1916 90 116.418 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3272 .25 .0051 |
|
P -.0097 .3225 .7280 .0008 |
|
OD1 -.0102 .3678 -.0366 .0053 |
|
O2 .2554 .2819 .8217 .0038 |
|
O3 -.06324 .3933 .5409 .0060 |
|
O4 .7795 .2529 .6342 .0026 |
|
OD2O1 .3665 .4256 .4852 .0059 |
|
OD2O2 .5259 .4461 .0138 .0135 |
|
D1 -.0982 .3305 .0338 .0184 |
|
D2 .3839 .4891 .4905 .0164 |
|
D3 .2058 .4116 .4846 .0183 |
|
D4 .5119 .5106 .0171 .0254 |
|
D5 .5000 .4331 .8548 .0303 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 150 K |
|
_database_code_amcsd 0008892 |
|
5.8026 15.1314 6.1956 90 116.416 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3275 .25 .0055 |
|
P -.0102 .3225 .7280 .0011 |
|
OD1 -.0110 .3679 -.0368 .0057 |
|
O2 .2545 .2818 .8216 .0047 |
|
O3 -.06319 .3934 .5413 .0060 |
|
O4 .7780 .2528 .6346 .0027 |
|
OD2O1 .3653 .4255 .4848 .0075 |
|
OD2O2 .5247 .4460 .0134 .0147 |
|
D1 -.0992 .3303 .0332 .0192 |
|
D2 .3829 .4892 .4901 .0166 |
|
D3 .2053 .4117 .4843 .0197 |
|
D4 .5112 .5106 .0171 .0281 |
|
D5 .5006 .4332 .8561 .0334 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 175 K |
|
_database_code_amcsd 0008893 |
|
5.8040 15.1361 6.2006 90 116.414 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3285 .25 .0061 |
|
P -.0096 .3226 .7284 .0011 |
|
OD1 -.0103 .3678 -.0371 .0066 |
|
O2 .2552 .2818 .8221 .0053 |
|
O3 -.0622 .3934 .5412 .0063 |
|
O4 .7786 .2530 .6349 .0033 |
|
OD2O1 .3653 .4256 .4841 .0088 |
|
OD2O2 .5263 .4458 .0149 .0158 |
|
D1 -.0977 .3303 .0339 .0195 |
|
D2 .3850 .4890 .4918 .0169 |
|
D3 .2061 .4118 .4845 .0212 |
|
D4 .5140 .5105 .0181 .0302 |
|
D5 .5024 .4328 .8584 .0350 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 200 K |
|
_database_code_amcsd 0008894 |
|
5.8053 15.1420 6.2060 90 116.413 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0068 |
|
P -.0104 .3223 .7268 .0011 |
|
OD1 -.0102 .3675 -.0380 .0071 |
|
O2 .2546 .2818 .8210 .0063 |
|
O3 -.0621 .3933 .5407 .0076 |
|
O4 .7785 .2529 .6338 .0041 |
|
OD2O1 .3656 .4256 .4827 .0105 |
|
OD2O2 .5269 .4456 .0153 .0181 |
|
D1 -.0985 .3300 .0322 .0201 |
|
D2 .3837 .4891 .4902 .0183 |
|
D3 .2067 .4117 .4832 .0227 |
|
D4 .5154 .5103 .0171 .0329 |
|
D5 .5032 .4329 .8576 .0393 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 225 K |
|
_database_code_amcsd 0008895 |
|
5.8062 15.1482 6.2118 90 116.410 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0072 |
|
P -.0096 .3223 .7283 .0011 |
|
OD1 -.0102 .3674 -.0379 .0082 |
|
O2 .2553 .2818 .8229 .0068 |
|
O3 -.0610 .3932 .5417 .0086 |
|
O4 .7782 .2531 .6343 .0047 |
|
OD2O1 .3650 .4257 .4826 .0121 |
|
OD2O2 .5267 .4461 .0163 .0194 |
|
D1 -.0981 .3299 .0333 .0219 |
|
D2 .3837 .4888 .4912 .0195 |
|
D3 .2057 .4118 .4823 .0231 |
|
D4 .5149 .5105 .0191 .0359 |
|
D5 .5038 .4331 .8608 .0427 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 250 K |
|
_database_code_amcsd 0008896 |
|
5.8077 15.1563 6.2186 90 116.408 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3276 .25 .0079 |
|
P -.0098 .3220 .7281 .0013 |
|
OD1 -.0108 .3672 -.0384 .0089 |
|
O2 .2556 .2821 .8222 .0085 |
|
O3 -.0606 .3931 .5407 .0087 |
|
O4 .7777 .2529 .6341 .0051 |
|
OD2O1 .3654 .4259 .4824 .0148 |
|
OD2O2 .5290 .4455 .0182 .0215 |
|
D1 -.0981 .3300 .0335 .0236 |
|
D2 .3845 .4891 .4907 .0201 |
|
D3 .2067 .4119 .4816 .0262 |
|
D4 .5186 .5102 .0203 .0409 |
|
D5 .5055 .4332 .8630 .0473 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 275 K |
|
_database_code_amcsd 0008897 |
|
5.8091 15.1656 6.2259 90 116.407 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0082 |
|
P -.0082 .3220 .7292 .0015 |
|
OD1 -.0105 .3669 -.0391 .0102 |
|
O2 .2566 .2817 .8229 .0093 |
|
O3 -.0594 .3927 .5413 .0098 |
|
O4 .7778 .2532 .6339 .0060 |
|
OD2O1 .3655 .4260 .4812 .0154 |
|
OD2O2 .5288 .4457 .0191 .0244 |
|
D1 -.0982 .3299 .0332 .0249 |
|
D2 .3826 .4890 .4899 .0207 |
|
D3 .2054 .4119 .4794 .0269 |
|
D4 .5188 .5103 .0211 .0462 |
|
D5 .5070 .4335 .8655 .0509 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 300 K |
|
_database_code_amcsd 0008898 |
|
5.8105 15.1758 6.2337 90 116.405 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3275 .25 .0085 |
|
P -.0076 .3222 .7293 .0017 |
|
OD1 -.0102 .3665 -.0386 .0109 |
|
O2 .2565 .2819 .8236 .0108 |
|
O3 -.0589 .3928 .5415 .0105 |
|
O4 .7781 .2531 .6349 .0065 |
|
OD2O1 .3658 .4260 .4818 .0185 |
|
OD2O2 .5293 .4457 .0208 .0256 |
|
D1 -.0990 .3300 .0329 .0270 |
|
D2 .3827 .4886 .4883 .0236 |
|
D3 .2056 .4119 .4781 .0284 |
|
D4 .5216 .5099 .0219 .0524 |
|
D5 .5085 .4338 .8677 .0551 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 325 K |
|
_database_code_amcsd 0008899 |
|
5.8119 15.1867 6.2416 90 116.405 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3273 .25 .0081 |
|
P -.0084 .3227 .7291 .0022 |
|
OD1 -.0118 .3666 -.0397 .0116 |
|
O2 .2551 .2818 .8228 .0114 |
|
O3 -.0583 .3925 .5405 .0120 |
|
O4 .7774 .2535 .6340 .0071 |
|
OD2O1 .3640 .4264 .4817 .0203 |
|
OD2O2 .5301 .4462 .0217 .0271 |
|
D1 -.1003 .3300 .0315 .0297 |
|
D2 .3813 .4886 .4870 .0259 |
|
D3 .2047 .4123 .4772 .0293 |
|
D4 .5190 .5096 .0203 .0641 |
|
D5 .5072 .4343 .8683 .0611 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 350 K |
|
_database_code_amcsd 0008900 |
|
5.8132 15.1973 6.2497 90 116.406 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3271 .25 .0093 |
|
P -.0073 .3224 .7286 .0023 |
|
OD1 -.0113 .3666 -.0404 .0120 |
|
O2 .2552 .2821 .8222 .0129 |
|
O3 -.0578 .3922 .5409 .0124 |
|
O4 .7783 .2534 .6335 .0073 |
|
OD2O1 .3640 .4259 .4805 .0229 |
|
OD2O2 .5314 .4459 .0228 .0316 |
|
D1 -.1002 .3308 .0308 .0312 |
|
D2 .3809 .4886 .4841 .0266 |
|
D3 .2050 .4125 .4766 .0291 |
|
D4 .5233 .5090 .0199 .0736 |
|
D5 .5070 .4343 .8688 .0675 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 375 K |
|
_database_code_amcsd 0008901 |
|
5.8145 15.2086 6.2580 90 116.408 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3267 .25 .0101 |
|
P -.0053 .3226 .7292 .0031 |
|
OD1 -.0107 .3667 -.0420 .0126 |
|
O2 .2551 .2817 .8220 .0147 |
|
O3 -.0561 .3917 .5404 .0125 |
|
O4 .7797 .2538 .6334 .0078 |
|
OD2O1 .3631 .4261 .4791 .0232 |
|
OD2O2 .5326 .4464 .0232 .0361 |
|
D1 -.0992 .3316 .0307 .0315 |
|
D2 .3803 .4886 .4821 .0280 |
|
D3 .2046 .4120 .4743 .0290 |
|
D4 .5260 .5080 .0217 .0836 |
|
D5 .5077 .4348 .8702 .0709 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 400 K |
|
_database_code_amcsd 0008902 |
|
5.8151 15.2179 6.2664 90 116.413 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3268 .25 .0110 |
|
P -.0032 .3231 .7292 .0030 |
|
OD1 -.0109 .3671 -.0436 .0132 |
|
O2 .2570 .2812 .8216 .0166 |
|
O3 -.0559 .3914 .5398 .0133 |
|
O4 .7810 .2538 .6339 .0065 |
|
OD2O1 .3620 .4260 .4775 .0287 |
|
OD2O2 .5358 .4457 .0259 .0403 |
|
D1 -.1002 .3315 .0295 .0340 |
|
D2 .3802 .4879 .4810 .0340 |
|
D3 .2042 .4119 .4744 .0330 |
|
D4 .5305 .5074 .0236 .0946 |
|
D5 .5087 .4357 .8732 .0790 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Mackinawite |
|
Lennie A R, Redfern S A T, Schofield P F, Vaughan D J |
|
Mineralogical Magazine 59 (1995) 677-683 |
|
Synthesis and Rietveld crystal structure refinement of mackinawite, tetragonal |
|
FeS |
|
Locality: synthetic |
|
_database_code_amcsd 0014518 |
|
3.6735 3.6735 5.0328 90 90 90 P4/nmm |
|
atom x y z Biso |
|
Fe 0 0 0 .41 |
|
S 0 .5 .2602 .20 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
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